5742491 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 5 5 6 6 6 7 7 7 8 9 9 10 11 11 12 12 12 13 13 13 14 15 15 16 16 16 17 17 18 18 19 19 20 20 20 22 23 24 24 24 25 25 25 26 26 27 27 28 2 3 5 11 21 12 13 9 10 20 10 14 34 29 14 19 15 17 18 24 30 31 25 32 33 26 21 29 21 22 23 22 35 23 36 27 37 38 39 40 41 42 43 44 45 46 47 48 28 49 28 50 51 2 2 1 1 2 1 1 1 1 1 1 1 1 3 1 2 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 10 6 7 15 29 21 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 10.7619 10.7619 10.7619 6.2619 11.7619 4.6783 4.6783 7.2619 3.732 5.2619 9.7619 12.2619 12.2619 3.732 6.2619 7.7619 9.2619 9.2619 2.866 4.9889 6.7619 8.2619 8.2619 13.2619 13.2619 2.866 2 2 6.7619 11.6793 12.3695 12.3695 11.6793 4.8709 9.5719 9.5719 2.866 5.5783 5.1815 4.3996 7.9519 7.9519 13.2619 13.8819 13.2619 13.2619 13.8819 13.2619 2.866 1.4631 1.4631 -0.8106 -1.8106 0.1894 -1.6767 -0.8106 0.8601 -0.7493 1.7874 0.5554 0.0554 -0.8106 -1.6767 0.0554 -0.4446 0.0554 -0.8106 0.0554 -1.6767 1.0554 1.8106 -0.8106 0.0554 -1.6767 -1.6767 0.0554 -0.9446 0.5554 -0.4446 0.9214 -1.8887 -2.2872 0.666 0.2674 -1.3387 0.5923 -2.2136 1.6754 1.618 2.4 2.0032 0.5923 -2.2136 -2.2967 -1.6767 -1.0567 -0.5646 0.0554 0.6754 -1.5646 0.8654 -0.7546 8 8 8 8 8 8 8 8 8 8 8 8 9 9 11 11 14 16 16 17 18 19 26 27 14 19 17 18 26 22 23 22 23 27 28 28 0 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 796 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB000400000000000000000000000000160000000306000000000000058014000001E04104000000C0CC1D80433C183C000029806A4524070E200102502000888190874C888E032C09591942108689002C8C9EF1888808E10000000000000202000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(2E)-2-cyano-2-(3-methyl-1H-benzimidazol-2-ylidene)acetyl]-N,N-diethyl-benzenesulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(2E)-2-cyano-2-(3-methyl-1H-benzimidazol-2-ylidene)-1-oxoethyl]-N,N-diethylbenzenesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(2<I>E</I>)-2-cyano-2-(3-methyl-1<I>H</I>-benzimidazol-2-ylidene)acetyl]-<I>N</I>,<I>N</I>-diethylbenzenesulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(2E)-2-cyano-2-(3-methyl-1H-benzimidazol-2-ylidene)acetyl]-N,N-diethylbenzenesulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(2E)-2-cyano-2-(3-methyl-1H-benzimidazol-2-ylidene)ethanoyl]-N,N-diethyl-benzenesulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(2E)-2-cyano-2-(3-methyl-1H-benzimidazol-2-ylidene)acetyl]-N,N-diethyl-benzenesulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H22N4O3S/c1-4-25(5-2)29(27,28)16-12-10-15(11-13-16)20(26)17(14-22)21-23-18-8-6-7-9-19(18)24(21)3/h6-13,23H,4-5H2,1-3H3/b21-17+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SXOVPLIPHKQVKI-HEHNFIMWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.14126175 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H22N4O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC)S(=O)(=O)C1=CC=C(C=C1)C(=O)C(=C2NC3=CC=CC=C3N2C)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC)S(=O)(=O)C1=CC=C(C=C1)C(=O)/C(=C/2\NC3=CC=CC=C3N2C)/C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 102 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.14126175 29 0 0 0 1 1 0 0 1 -1